1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine

C17H17F3N4O2 — CID 9339294

IUPAC1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)14-4-1-3-13(11-14)12-22-7-9-23(10-8-22)16-15(24(25)26)5-2-6-21-16/h1-6,11H,7-10,12H2
InChIKeyPFCZXHIHBGSXLV-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.33
Rot. Bonds4

About 1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine

1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 9339294) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID9339294
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)14-4-1-3-13(11-14)12-22-7-9-23(10-8-22)16-15(24(25)26)5-2-6-21-16/h1-6,11H,7-10,12H2
InChIKeyPFCZXHIHBGSXLV-UHFFFAOYSA-N
XLogP3.33
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 54378771
1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 9109597
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527436
(2-nitro-5-phenylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 175211845
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122047593
N,N-dimethyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 154575829
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine (CID 9339294) is 1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine is O=[N+]([O-])c1cccnc1N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is PFCZXHIHBGSXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)14-4-1-3-13(11-14)12-22-7-9-23(10-8-22)16-15(24(25)26)5-2-6-21-16/h1-6,11H,7-10,12H2.
What are the key properties of 1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 366.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 9339294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).